7-amino-2-tert-butyl-4-[3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-1λ4-chromen-1-ylium

• ChemBase ID: 153888
• Molecular Formular: C36H41N3O8S
• Molecular Mass: 675.79104
• Monoisotopic Mass: 675.26143629
• SMILES: CC1(c2cc(ccc2N(/C/1=C/C=C/c1cc([o+]c2c1ccc(c2)N)C(C)(C)C)CCCCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)[O-])C
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCCCN1c2ccc(cc2C(/C/1=C\C=C\c1cc([o+]c2c1ccc(c2)N)C(C)(C)C)(C)C)S(=O)(=O)[O-]
• InChI: InChI=1S/C36H41N3O8S/c1-35(2,3)31-20-23(26-15-13-24(37)21-29(26)46-31)10-9-11-30-36(4,5)27-22-25(48(43,44)45)14-16-28(27)38(30)19-8-6-7-12-34(42)47-39-32(40)17-18-33(39)41/h9-11,13-16,20-22H,6-8,12,17-19,37H2,1-5H3
• InChIKey: NIOGLMJYJBEELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2-tert-butyl-4-[3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-1λ^4-chromen-1-ylium
• IUPAC Traditional name: 7-amino-2-tert-butyl-4-[3-(1-{6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}-3,3-dimethyl-5-sulfonatoindol-2-ylidene)prop-1-en-1-yl]-1λ^4-chromen-1-ylium
• Synonyms: Dy-615 NHS ester

Database IDs

• MDL Number: MFCD12912390
• PubChem SID: 162248027
• PubChem CID: 71311752

CALCULATED PROPERTIES

• Acid pKa: -3.388309
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 3.6159391
• LogD (pH = 7.4): 3.6159005
• Log P: 3.8336816
• Molar Refractivity: 194.692 cm^3
• Polarizability: 71.49018 Å^3
• Polar Surface Area: 163.28 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 610 nm; λem 631 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: for fluorescence
• Suitability: corresponds for coupling to amines
• Empirical Formula (Hill Notation): C36H41N3O8S